3-[6-[4-[(1-methylpyrazol-4-yl)oxymethyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H19N7O4 — CID 167828580

About 3-[6-[4-[(1-methylpyrazol-4-yl)oxymethyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[(1-methylpyrazol-4-yl)oxymethyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167828580) has the molecular formula C20H19N7O4 and a molecular weight of 421.42 g/mol. Its IUPAC name is 3-[6-[4-[(1-methylpyrazol-4-yl)oxymethyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[(1-methylpyrazol-4-yl)oxymethyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167828580
• Molecular Formula: C20H19N7O4
• Molecular Weight: 421.42 g/mol
• Exact Mass: 421.15
• IUPAC Name: 3-[6-[4-[(1-methylpyrazol-4-yl)oxymethyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cn1cc(OCc2cn(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nn2)cn1
• InChI: InChI=1S/C20H19N7O4/c1-25-10-15(7-21-25)31-11-13-9-27(24-23-13)14-2-3-16-12(6-14)8-26(20(16)30)17-4-5-18(28)22-19(17)29/h2-3,6-7,9-10,17H,4-5,8,11H2,1H3,(H,22,28,29)
• InChIKey: LWOPBUPQFXLBSA-UHFFFAOYSA-N
• XLogP: 0.34
• TPSA: 124.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.42
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[(1-methylpyrazol-4-yl)oxymethyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[(1-methylpyrazol-4-yl)oxymethyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167828580) is 3-[6-[4-[(1-methylpyrazol-4-yl)oxymethyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[(1-methylpyrazol-4-yl)oxymethyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[(1-methylpyrazol-4-yl)oxymethyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1cc(OCc2cn(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nn2)cn1.

What is the InChIKey of 3-[6-[4-[(1-methylpyrazol-4-yl)oxymethyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is LWOPBUPQFXLBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O4/c1-25-10-15(7-21-25)31-11-13-9-27(24-23-13)14-2-3-16-12(6-14)8-26(20(16)30)17-4-5-18(28)22-19(17)29/h2-3,6-7,9-10,17H,4-5,8,11H2,1H3,(H,22,28,29).

What are the key properties of 3-[6-[4-[(1-methylpyrazol-4-yl)oxymethyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[(1-methylpyrazol-4-yl)oxymethyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 421.42 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[(1-methylpyrazol-4-yl)oxymethyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167828580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).